| General Information | |
|---|---|
| ZINC ID | ZINC000040939859 |
| Molecular Weight (Da) | 422 |
| SMILES | CC(F)(F)CN1CCc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1 |
| Molecular Formula | C21Cl2F2N3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.332 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 5.677 |
| Activity (Ki) in nM | 30.1995 |
| Polar Surface Area (PSA) | 21.06 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | + |
| Blood brain barrier | + |
| P-glycoprotein inhibitior | + |
| P-glycoprotein substrate | - |
| Cyp3a4 substrate | + |
| Cyp2c9 substrate | - |
| Cyp2d6 substrate | + |
| Cyp3a4 inhibition | + |
| Cyp2c9 inhibition | + |
| Cyp2c19 inhibition | + |
| Cyp2d6 inhibition | - |
| Cyp1a2 inhibition | + |
| Acute oral toxicity | + |
| Carcinogenicity (binary) | - |
| Ames mutagenesis | - |
| Human ether-a-go-go-related gene inhibition | + |
| Biodegradation | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.9 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.29 |
| Ilogp | 3.84 |
| Xlogp3 | 5.75 |
| Wlogp | 6.17 |
| Mlogp | 4.88 |
| Silicos-it log p | 5.59 |
| Consensus log p | 5.24 |
| Esol log s | -6.27 |
| Esol solubility (mg/ml) | 0.000229 |
| Esol solubility (mol/l) | 0.00000054 |
| Esol class | Poorly sol |
| Ali log s | -5.96 |
| Ali solubility (mg/ml) | 0.000463 |
| Ali solubility (mol/l) | 0.0000011 |
| Ali class | Moderately |
| Silicos-it logsw | -8.14 |
| Silicos-it solubility (mg/ml) | 0.00000304 |
| Silicos-it solubility (mol/l) | 7.19E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.79 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.17 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.475 |
| Logd | 4.373 |
| Logp | 5.108 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 97.32% |
| Vdss | 3.163 |
| Fu | 1.68% |
| Cyp1a2-inh | 0.289 |
| Cyp1a2-sub | 0.949 |
| Cyp2c19-inh | 0.884 |
| Cyp2c19-sub | 0.772 |
| Cl | 8.516 |
| T12 | 0.027 |
| H-ht | 0.259 |
| Dili | 0.933 |
| Roa | 0.313 |
| Fdamdd | 0.739 |
| Skinsen | 0.139 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.752 |
| Bcf | 2.453 |
| Igc50 | 4.854 |
| Lc50 | 6.41 |
| Lc50dm | 5.925 |
| Nr-ar | 0.059 |
| Nr-ar-lbd | 0.027 |
| Nr-ahr | 0.374 |
| Nr-aromatase | 0.913 |
| Nr-er | 0.532 |
| Nr-er-lbd | 0.393 |
| Nr-ppar-gamma | 0.196 |
| Sr-are | 0.618 |
| Sr-atad5 | 0.036 |
| Sr-hse | 0.099 |
| Sr-mmp | 0.285 |
| Sr-p53 | 0.829 |
| Vol | 392.002 |
| Dense | 1.074 |
| Flex | 0.182 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.525 |
| Synth | 2.632 |
| Fsp3 | 0.286 |
| Mce-18 | 53.333 |
| Natural product-likeness | -1.284 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |